#! /bin/sh

#SBATCH -t 120:00:00
#SBATCH -N 2
#SBATCH -n 16

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.45804600      -1.44663500      -3.42449300
C       0.83286700      -0.18912300      -2.88324300
C       0.51028300       0.10921300      -1.52974400
C      -0.18827900      -0.85290100      -0.74301200
C      -0.54131000      -2.09465300      -1.33271200
C      -0.21552800      -2.37013000      -2.64836000
C       0.88092100       1.36069400      -0.96479600
C       0.55882200       1.65775200       0.39732200
C      -0.13760900       0.69074700       1.13494200
C      -0.49897900      -0.52970800       0.58542300
C       1.51655700       0.77735700      -3.64393900
C       1.86932800       1.99163700      -3.09877900
C       1.56694500       2.31153700      -1.76666500
C       1.92272500       3.56995600      -1.19419300
C       1.62223700       3.84444300       0.11507800
C       0.94691000       2.93958400       0.93356000
C       0.74767700       3.27221100       2.37656400
C       2.23948300       0.49624200       4.41454600
C       1.33192500       1.51519900       4.06170100
N       1.70535100       2.50607300       3.19106500
C       1.87967600      -0.48383600       5.31556300
C       0.61627700      -0.48952700       5.89262500
C      -0.28710300       0.51250100       5.55605900
C       0.05348800       1.49992800       4.65807600
C       3.11039300       2.70789100       2.88684100
H       0.33969500      -1.26002000       6.59677300
H      -1.26768200       0.52944300       6.00901100
H      -0.65849100       2.27958400       4.44314200
H       3.22026100       0.47011900       3.96886200
H       2.59191100      -1.25671100       5.56538800
H       3.50089800       1.96309700       2.19182600
H       3.22773900       3.68708600       2.43558400
H       3.68954800       2.66956900       3.80514600
H      -0.25770700       3.05267800       2.71581500
H       0.93016300       4.33209200       2.54677400
H       1.90698400       4.80206000       0.53250500
H       2.42108500       4.30560000      -1.80963800
H       2.39094100       2.72202800      -3.70314800
H       1.76254000       0.55442500      -4.67347800
H       0.70859500      -1.67075400      -4.45182100
H      -0.49363600      -3.32393400      -3.07639800
H      -1.07017100      -2.82510200      -0.73630800
H      -1.03178700      -1.25105500       1.19016500
H      -0.41401200       0.88933700       2.15742400
  END
End

Properties
    NormalModes Yes
End

Engine DFTB
    ResourcesDir DFTB.org/mio-1-1
    Properties
        Excitations
            SingleOrbTrans
                PrintLowest 5
            End
            TDDFTB
                Calc Singlet
                Lowest 5
            End
            TDDFTBGradients
                Excitation 1
            End
        End
    End
EndEngine

eor


